Amber Archive Jul 2020 by messages with attachments
361 messages
:
Starting
Tue Jun 30 2020 - 22:00:03 PDT,
Ending
Fri Jul 31 2020 - 14:30:04 PDT
This period
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Re: [AMBER] Error in Installing Amber 20 on GPU
Suchetana Gupta
(Wed Jul 01 2020 - 10:39:51 PDT)
Output.txt
(15921 bytes)
Re: [AMBER] Error in Installing Amber 20 on GPU
Suchetana Gupta
(Wed Jul 01 2020 - 11:13:29 PDT)
error.txt
(1641 bytes)
[AMBER] Fortran error in constant pH MD
Paul Meister
(Thu Jul 02 2020 - 09:28:56 PDT)
sufs.cpin
(1614 bytes)
Re: [AMBER] Error in Installing Amber 20 on GPU
Suchetana Gupta
(Thu Jul 02 2020 - 21:51:54 PDT)
3rdjuly.txt
(70642 bytes)
[AMBER] Error while running Antechamber
Shreeramesh
(Fri Jul 03 2020 - 11:02:15 PDT)
lig1.mol2
(3883 bytes)
[AMBER] Error in partial MINIMIZATION STEP
Shreeramesh
(Sat Jul 04 2020 - 09:39:01 PDT)
Partial_Mini.in
(219 bytes)
Partial_Mini.pbs
(751 bytes)
Partial_Mini_error
(112 bytes)
[AMBER] MMGBSA and MMPBSA error (CalcError: failed with prmtop file complex.prmtop!)
Nada Afiva
(Sat Jul 04 2020 - 14:58:44 PDT)
mmpbsa1.in
(313 bytes)
_MMPBSA_complex_gb.mdout.1
(350 bytes)
_MMPBSA_complex_gb.mdout.0
(1720 bytes)
prod.in
(255 bytes)
Re: [AMBER] Accounting for PBC in Density Plots
An Ta
(Mon Jul 06 2020 - 10:46:41 PDT)
DensProfile_0M1_SecondRun.png
(60179 bytes)
Re: [AMBER] Question about SMD using polymer
Pinky Mazumder
(Fri Jul 10 2020 - 13:24:35 PDT)
07-10_15-11-00.png
(96801 bytes)
[AMBER] Seg fault with pmemd.cuda.MPI using plumed
Jacob Remington
(Sat Jul 11 2020 - 12:16:54 PDT)
failed_run.mdout
(11184 bytes)
Re: [AMBER] FW: restraint 10 kcal/mol
Debarati DasGupta
(Wed Jul 15 2020 - 14:50:24 PDT)
06F41C44C404403EB9642A0283594FE9.png
(69185 bytes)
[AMBER] Error in incprd file while performing steered molecular dynamics simulation
Pinky Mazumder
(Sat Jul 18 2020 - 00:09:30 PDT)
pull.png
(153046 bytes)
[AMBER] Modified cysteine parameters
krishnendu sinha
(Sun Jul 19 2020 - 00:49:40 PDT)
CGR.ac
(8413 bytes)
CGR.pdb
(7719 bytes)
frcmod.CGR
(6724 bytes)
CGR.mc
(246 bytes)
CGR.prepin
(5156 bytes)
leap.log
(15740 bytes)
tleap.in
(292 bytes)
WT.pdb
(515623 bytes)
[AMBER] tleap does not recognize nonstandard residue from lib file
JoAnne Babula
(Wed Jul 22 2020 - 12:43:59 PDT)
hclean.pdb
(341814 bytes)
[AMBER] Steered molecular dynamics Simulation
Pinky Mazumder
(Fri Jul 24 2020 - 19:47:39 PDT)
116045753_323643322224394_9050394884200820442_n.png
(36401 bytes)
[AMBER] Error building Amber
Walton Smith
(Mon Jul 27 2020 - 07:04:33 PDT)
CMakeError.log
(2010 bytes)
CMakeOutput.log
(183062 bytes)
Re: [AMBER] Error building Amber
Walton Smith
(Mon Jul 27 2020 - 12:50:54 PDT)
cmake.log
(7788 bytes)
[AMBER] Problems generating charges with RESP
Lucas Bandeira
(Mon Jul 27 2020 - 13:39:01 PDT)
step1.respin1
(787 bytes)
step1.respout1
(10955 bytes)
step2.respout2
(10985 bytes)
step2.respin2
(799 bytes)
qout_stage1
(578 bytes)
qout_stage2
(578 bytes)
NonpolarGroup.ac
(6391 bytes)
qin.dat
(572 bytes)
NonpolarGroup.pdb
(10004 bytes)
[AMBER] Problems deriving charges with RESP
Lucas Bandeira
(Mon Jul 27 2020 - 17:23:52 PDT)
step1.respin1
(1745 bytes)
step1.respout1
(6654 bytes)
step2.respout2
(3005 bytes)
step2.respin2
(1756 bytes)
PolarGroup.ac
(16136 bytes)
qin.dat
(1459 bytes)
[AMBER] ASMD equil4 not producing output files
Hantz, Eric R.
(Tue Jul 28 2020 - 06:51:23 PDT)
image001.png
(16648 bytes)
Re: [AMBER] Error building Amber
Gustaf Olsson
(Thu Jul 30 2020 - 09:56:12 PDT)
run_cmake
(1722 bytes)
cmake.log
(6955 bytes)
Re: [AMBER] Erro Amber18 GPU
Renato Araujo
(Thu Jul 30 2020 - 18:07:17 PDT)
imagem.png
(170232 bytes)
[AMBER] Structure Artifact After Autoimage
Mikhael, Simoun
(Fri Jul 31 2020 - 14:01:52 PDT)
after_autoimage.PNG
(39471 bytes)
Last message date
:
Fri Jul 31 2020 - 14:30:04 PDT
Archived on
: Mon Dec 09 2024 - 05:55:55 PST
361 messages
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